A novel potential: the interlayer potential for the fcc (111) plane family

Abstract

We propose a novel interlayer potential, which is different from usual interatomic potentials. The interlayer potential represents the interaction between atomic layers in a layered material. Based on the Chen–Möbius inversion method in combination with ab initio calculations, the interlayer interactions are obtained for the face centered cubic (fcc) (111) planes. In order to check the validity of our interlayer potential, we calculate the intrinsic stacking fault energy (γsf) and the surface energy (γs) of five metals: Al, Ni, Cu, Ag and Au. The predicted γsf and γs values are compared with the theoretical results obtained from direct calculations and also with the available experimental data. Using the interlayer potentials, we also investigate the phonon dispersion and phonon density of state in the fcc (111) plane family of the considered metals.